A comprehensive computational investigation was performed on the adsorption behaviour of cytarabine anti-cancer drug on the surface of pristine and Fe-decorated (5,5) armchair single-walled carbon nanotube by the density functional theory. The structural parameters, adsorption energies, dipole moments, density of states, the highest occupied molecular orbitals, the lowest unoccupied molecular orbitals, chemical potential, hardness, softness, ΔN, and electrophilicity index of cytarabine and the c
